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Molecule
5,7-Di-Tert-Butyl-3-(3,4-Dimethylphenyl)-3H-Benzofuran-2-One
CAS: 164391-52-0 · C24H30O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 164391-52-0
- Molecular Formula
- C24H30O2
- Molecular Mass
- 350.50 g/mol
Identifiers
CAS Registry Number
164391-52-0
SMILES
Cc1ccc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1C
InChI Key
CYHYIIFODCKQNP-UHFFFAOYSA-N
InChI
InChI=1S/C24H30O2/c1-14-9-10-16(11-15(14)2)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3
Names and Synonyms
- 5,7-Di-Tert-Butyl-3-(3,4-Dimethylphenyl)-3H-Benzofuran-2-One Systematic Name
- 2(3H)-Benzofuranone, 5,7-bis(1,1-dimethylethyl)-3-(3,4-dimethylphenyl)- Synonym
- 5,7-Bis(1,1-dimethylethyl)-3-(3,4-dimethylphenyl)-2(3H)-benzofuranone Synonym
- 5,7-Di-tert-butyl-3-(3,4-dimethylphenyl)-2(3H)-benzofuranone Synonym
- 5,7-Di-tert-butyl-3-(3,4-dimethylphenyl)-3H-benzofuran-2-one Synonym
- 3-(3,4-Dimethylphenyl)-5,7-di-tert-butyl-3H-benzofuran-2-one Synonym
- Chinox AO 136 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.50 g/mol | CAS Common Chemistry |
| 350.5020000000001 g/mol | RDKit | |
| 350.502 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C(=CC(=CC2C(C)(C)C)C(C)(C)C)C1C3=CC=C(C(=C3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H30O2/c1-14-9-10-16(11-15(14)2)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CYHYIIFODCKQNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-140 °C | CAS Common Chemistry |
| Name | 5,7-Di-tert-butyl-3-(3,4-dimethylphenyl)-3H-benzofuran-2-one | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.9493400000000065 | RDKit |
| 5.9493 | RDKit | |
| 5.85 | chempirical lib | |
| Molar Refractivity | 107.23600000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 350.2245802 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 350.50 g/mol. Edit any field — others recompute live.
